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Showing NP-Card for methanesulfonyl(methylsulfanyl)methane (NP0147292)

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Record Information
Version2.0
Created at2022-09-02 02:51:53 UTC
Updated at2022-09-02 02:51:53 UTC
NP-MRD IDNP0147292
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethanesulfonyl(methylsulfanyl)methane
DescriptionMethane, (methylsulfonyl)(methylthio)- belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. methanesulfonyl(methylsulfanyl)methane is found in Scorodophloeus zenkeri. Methane, (methylsulfonyl)(methylthio)- is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0147292 (methanesulfonyl(methylsulfanyl)methane)


  Mrv1533004191523132D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for NP0147292 (methanesulfonyl(methylsulfanyl)methane)

     RDKit          3D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.2965    1.0226    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -0.4686    1.0656 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -1.0871   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -0.9954    0.0679 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8153    0.6107    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249   -1.3134   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -1.9749    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    1.8061    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    1.3282    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    0.8781   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -2.1542   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.5464   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.6216    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.9081    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    1.3646    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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3D SDF for NP0147292 (methanesulfonyl(methylsulfanyl)methane)


  Mrv1533004191523132D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2S2/c1-6-3-7(2,4)5/h3H2,1-2H3

> <INCHI_KEY>
MPHBIACXKTZAFW-UHFFFAOYSA-N

> <FORMULA>
C3H8O2S2

> <MOLECULAR_WEIGHT>
140.22

> <EXACT_MASS>
139.996571846

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.658071941251034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfonyl(methylsulfanyl)methane

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.4513708439999998

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
32.516600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonyl(methylsulfanyl)methane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0147292 (methanesulfonyl(methylsulfanyl)methane)

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PDB for NP0147292 (methanesulfonyl(methylsulfanyl)methane)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.206  -2.310   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0147292 (methanesulfonyl(methylsulfanyl)methane)
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SMILES for NP0147292 (methanesulfonyl(methylsulfanyl)methane)
CSCS(C)(=O)=O
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INCHI for NP0147292 (methanesulfonyl(methylsulfanyl)methane)
InChI=1S/C3H8O2S2/c1-6-3-7(2,4)5/h3H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC3H8O2S2
Average Mass140.2200 Da
Monoisotopic Mass139.99657 Da
IUPAC Namemethanesulfonyl(methylsulfanyl)methane
Traditional Namemethanesulfonyl(methylsulfanyl)methane
CAS Registry NumberNot Available
SMILES
CSCS(C)(=O)=O
InChI Identifier
InChI=1S/C3H8O2S2/c1-6-3-7(2,4)5/h3H2,1-2H3
InChI KeyMPHBIACXKTZAFW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Scorodophloeus zenkeriLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfonyls  
Sub ClassSulfones  
Direct ParentSulfones  
Alternative Parents
Substituents
  • Sulfone
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.51ALOGPS
logP-0.45ChemAxon
logS-0.79ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.52 m³·mol⁻¹ChemAxon
Polarizability13.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound401304  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]